2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine

C23H31ClN4O2S — CID 87633952

IUPAC2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine
SMILESCC(CC1CCCCC1)NCc1ccccc1N/C(N)=N/S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN4O2S/c1-17(15-18-7-3-2-4-8-18)26-16-19-9-5-6-10-22(19)27-23(25)28-31(29,30)21-13-11-20(24)12-14-21/h5-6,9-14,17-18,26H,2-4,7-8,15-16H2,1H3,(H3,25,27,28)
InChIKeyITNHOXJMMPPODC-UHFFFAOYSA-N
MW463.05 g/mol
LogP4.90
Rot. Bonds8

About 2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine

2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine (PubChem CID 87633952) has the molecular formula C23H31ClN4O2S and a molecular weight of 463.05 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine
PubChem CID87633952
Molecular FormulaC23H31ClN4O2S
Molecular Weight463.05 g/mol
Exact Mass462.19
IUPAC Name2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine
SMILESCC(CC1CCCCC1)NCc1ccccc1N/C(N)=N/S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN4O2S/c1-17(15-18-7-3-2-4-8-18)26-16-19-9-5-6-10-22(19)27-23(25)28-31(29,30)21-13-11-20(24)12-14-21/h5-6,9-14,17-18,26H,2-4,7-8,15-16H2,1H3,(H3,25,27,28)
InChIKeyITNHOXJMMPPODC-UHFFFAOYSA-N
XLogP4.90
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.05
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 68950856
[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-(2,4-dichlorophenyl)urea
CID 68953823
4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide
CID 68952611
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea
CID 87633689
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]formamide
CID 89312516
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
N-[2-[(1-cyclopropylpropan-2-ylamino)methyl]phenyl]acetamide
CID 66418079
4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide
CID 68953647
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 68948948
N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]pyridine-4-carboxamide
CID 68951696
1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 87632933

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine (CID 87633952) is 2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine is CC(CC1CCCCC1)NCc1ccccc1N/C(N)=N/S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine?
The InChIKey is ITNHOXJMMPPODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2S/c1-17(15-18-7-3-2-4-8-18)26-16-19-9-5-6-10-22(19)27-23(25)28-31(29,30)21-13-11-20(24)12-14-21/h5-6,9-14,17-18,26H,2-4,7-8,15-16H2,1H3,(H3,25,27,28).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine?
2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine has a molecular weight of 463.05 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]guanidine is sourced from PubChem (CID 87633952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).